REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2p0w_1_P DATA FIRST_RESID 5 DATA SEQUENCE KGGKGLGKGG AKRHR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.602 176.600 0.004 0.000 0.988 5 K CA 0.000 56.289 56.287 0.003 0.000 0.838 5 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 G N 0.949 109.751 108.800 0.003 0.000 2.488 6 G HA2 0.619 4.579 3.960 -0.000 0.000 0.318 6 G HA3 0.619 4.579 3.960 -0.000 0.000 0.318 6 G C 0.099 175.001 174.900 0.003 0.000 1.188 6 G CA -0.293 44.809 45.100 0.003 0.000 0.944 6 G HN 0.561 nan 8.290 nan 0.000 0.495 7 G N -0.948 107.854 108.800 0.003 0.000 2.553 7 G HA2 0.373 4.333 3.960 -0.000 0.000 0.278 7 G HA3 0.373 4.333 3.960 -0.000 0.000 0.278 7 G C 0.200 175.101 174.900 0.002 0.000 1.349 7 G CA -0.689 44.413 45.100 0.002 0.000 1.037 7 G HN 0.672 nan 8.290 nan 0.000 0.508 8 K N -0.207 120.194 120.400 0.002 0.000 2.466 8 K HA 0.259 4.579 4.320 -0.000 0.000 0.278 8 K C 1.211 177.811 176.600 0.001 0.000 1.048 8 K CA 1.092 57.380 56.287 0.001 0.000 1.088 8 K CB -0.361 32.140 32.500 0.001 0.000 0.884 8 K HN 1.219 nan 8.250 nan 0.000 0.478 9 G N 3.434 112.235 108.800 0.001 0.000 2.148 9 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.254 9 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.254 9 G C -0.184 174.717 174.900 0.001 0.000 0.981 9 G CA 0.249 45.349 45.100 0.001 0.000 0.670 9 G HN 0.515 nan 8.290 nan 0.000 0.528 10 L N -0.231 120.992 121.223 0.001 0.000 2.322 10 L HA 0.683 5.023 4.340 -0.000 0.000 0.281 10 L C 1.289 178.159 176.870 0.000 0.000 1.014 10 L CA -0.139 54.701 54.840 0.001 0.000 0.815 10 L CB 1.944 44.004 42.059 0.001 0.000 1.247 10 L HN 0.104 nan 8.230 nan 0.000 0.421 11 G N 1.520 110.320 108.800 -0.001 0.000 3.377 11 G HA2 0.125 4.085 3.960 -0.000 0.000 0.257 11 G HA3 0.125 4.085 3.960 -0.000 0.000 0.257 11 G C 0.613 175.511 174.900 -0.002 0.000 1.038 11 G CA -0.138 44.961 45.100 -0.001 0.000 0.809 11 G HN 0.442 nan 8.290 nan 0.000 0.526 12 K N 1.191 121.590 120.400 -0.002 0.000 3.167 12 K HA 0.220 4.540 4.320 -0.000 0.000 0.208 12 K C 1.060 177.660 176.600 -0.001 0.000 1.159 12 K CA -0.286 56.000 56.287 -0.003 0.000 1.018 12 K CB 1.351 33.849 32.500 -0.004 0.000 0.927 12 K HN 0.127 nan 8.250 nan 0.000 0.476 13 G N 0.314 109.114 108.800 0.000 0.000 3.233 13 G HA2 0.079 4.039 3.960 -0.000 0.000 0.227 13 G HA3 0.079 4.039 3.960 -0.000 0.000 0.227 13 G C 0.596 175.498 174.900 0.004 0.000 1.175 13 G CA -0.139 44.962 45.100 0.003 0.000 0.781 13 G HN 0.294 nan 8.290 nan 0.000 0.542 14 G N -0.410 108.390 108.800 0.001 0.000 2.525 14 G HA2 0.554 4.514 3.960 -0.000 0.000 0.287 14 G HA3 0.554 4.514 3.960 -0.000 0.000 0.287 14 G C 0.001 174.902 174.900 0.003 0.000 1.350 14 G CA 0.023 45.124 45.100 0.002 0.000 1.039 14 G HN 0.466 nan 8.290 nan 0.000 0.513 15 A N -0.300 122.522 122.820 0.003 0.000 2.363 15 A HA 0.512 4.832 4.320 -0.000 0.000 0.270 15 A C 0.536 178.098 177.584 -0.036 0.000 1.121 15 A CA -0.422 51.621 52.037 0.010 0.000 0.800 15 A CB 0.349 19.366 19.000 0.028 0.000 1.052 15 A HN 0.541 nan 8.150 nan 0.000 0.493 16 K N 1.053 121.412 120.400 -0.067 0.000 2.319 16 K HA 0.134 4.454 4.320 -0.000 0.000 0.265 16 K C 0.293 176.651 176.600 -0.404 0.000 1.000 16 K CA -0.110 56.045 56.287 -0.220 0.000 0.943 16 K CB 0.717 33.066 32.500 -0.252 0.000 0.950 16 K HN 0.737 nan 8.250 nan 0.000 0.485 17 R N 1.829 122.113 120.500 -0.360 0.000 2.357 17 R HA 0.107 4.447 4.340 -0.000 0.000 0.296 17 R C -0.813 175.222 176.300 -0.440 0.000 1.052 17 R CA -0.277 55.646 56.100 -0.296 0.000 0.988 17 R CB 0.426 30.645 30.300 -0.134 0.000 1.025 17 R HN 0.621 nan 8.270 nan 0.000 0.469 18 H N 3.463 122.533 119.070 -0.000 0.000 2.541 18 H HA 0.271 4.827 4.556 -0.000 0.000 0.246 18 H C -0.239 175.089 175.328 -0.000 0.000 1.341 18 H CA -0.648 55.400 56.048 -0.000 0.000 1.469 18 H CB 0.674 30.436 29.762 -0.000 0.000 1.472 18 H HN 0.411 nan 8.280 nan 0.000 0.503 19 R N 0.000 120.540 120.500 0.067 0.000 0.000 19 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 19 R CA 0.000 56.127 56.100 0.044 0.000 0.000 19 R CB 0.000 30.312 30.300 0.020 0.000 0.000 19 R HN 0.000 nan 8.270 nan 0.000 0.000